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Atomfair Methyl 4-bromo-2,5-difluorobenzoate C8H5BrF2O2 CAS 1193162-21-8

Methyl 4-bromo-2,5-difluorobenzoate (CAS No. 1193162-21-8) is a high-purity fluorinated benzoate ester with the molecular formula C8H5BrF2O2. This compound is a versatile building block in organic synthesis, particularly in pharmaceutical and agrochemical research. Its structure features a bromine substituent at the 4-position and fluorine atoms at the 2- and 5-positions, making it a valuable intermediate for cross-coupling reactions, such as Suzuki-Miyaura or Buchwald-Hartwig couplings. The methyl ester group enhances solubility in organic solvents, facilitating downstream transformations. Supplied as a white to off-white crystalline solid with ≥95% purity (HPLC), it is rigorously tested for consistency and stability. Store in a cool, dry…

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Description

Methyl 4-bromo-2,5-difluorobenzoate (CAS No. 1193162-21-8) is a high-purity fluorinated benzoate ester with the molecular formula C8H5BrF2O2. This compound is a versatile building block in organic synthesis, particularly in pharmaceutical and agrochemical research. Its structure features a bromine substituent at the 4-position and fluorine atoms at the 2- and 5-positions, making it a valuable intermediate for cross-coupling reactions, such as Suzuki-Miyaura or Buchwald-Hartwig couplings. The methyl ester group enhances solubility in organic solvents, facilitating downstream transformations. Supplied as a white to off-white crystalline solid with ≥95% purity (HPLC), it is rigorously tested for consistency and stability. Store in a cool, dry place under inert atmosphere to maintain optimal quality. Suitable for research use only (RUO).

Properties

  • CAS Number: 1193162-21-8
  • Complexity: 201
  • IUPAC Name: methyl 4-bromo-2,5-difluoro-benzoate
  • InChI: InChI=1S/C8H5BrF2O2/c1-13-8(12)4-2-7(11)5(9)3-6(4)10/h2-3H,1H3
  • InChI Key: LDJDOESDQOIIGE-UHFFFAOYSA-N
  • Exact Mass: 249.94410
  • Molecular Formula: C8H5BrF2O2
  • Molecular Weight: 251.02
  • SMILES: COC(=O)C1=CC(=C(C=C1F)Br)F
  • Topological: 26.3
  • Monoisotopic Mass: 249.94410
  • Synonyms: methyl 4-bromo-2,5-difluorobenzoate, 1193162-21-8, 816-540-2, Benzoic acid, 4-bromo-2,5-difluoro-, methyl ester, MFCD23713110, SCHEMBL1044961, LDJDOESDQOIIGE-UHFFFAOYSA-N, methyl4-bromo-2,5-difluorobenzoate, AKOS025147010, Methyl 4-bromo-2,5-difluoro-benzoate, AC-37349, AS-19683, SY111448, DB-319992, CS-0061806, F15532, EN300-7419256, Z1681368651

Application

Methyl 4-bromo-2,5-difluorobenzoate is widely used as a key intermediate in the synthesis of active pharmaceutical ingredients (APIs) and specialty chemicals. Its bromo and fluoro substituents enable selective functionalization via metal-catalyzed cross-coupling reactions. Researchers employ this compound in the development of fluorinated drug candidates, leveraging its metabolic stability and bioavailability-enhancing properties. It is also utilized in materials science for designing liquid crystals and polymers with tailored electronic properties.

Safety and Hazards

GHS Hazard Statements

  • H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
  • H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
  • H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
  • H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
  • H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
  • H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

  • P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

  • Acute Tox. 4 (100%)
  • Acute Tox. 4 (100%)
  • Skin Irrit. 2 (100%)
  • Eye Irrit. 2 (100%)
  • Acute Tox. 4 (100%)
  • STOT SE 3 (100%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.

Disclaimer

Intended Use & Restrictions

This product is sold exclusively for laboratory research, analytical testing, or non-commercial purposes.

  • Strictly prohibited: Resale, repackaging, or formulation into commercial products.
  • Not approved for human/animal use, diagnostics, or manufacturing (including pharmaceuticals, agrochemicals, or consumer goods).

Patent & Regulatory Compliance

Certain molecules may be protected by active patents or regulatory restrictions.

  • Buyers must independently verify patent status (e.g., via USPTO/EPO/CNIPA) and comply with local laws.
  • Atomfair LLC does not provide legal assurances regarding patent non-infringement or jurisdictional compliance.

Liability Release

By purchasing, the buyer agrees to:

  • Use this product only as permitted by law.
  • Indemnify Atomfair LLC against all claims arising from misuse, patent infringement, or regulatory violations.

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